1-ethyl-1-[methyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C55H65N17O4 — CID 91496314

About 1-ethyl-1-[methyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-ethyl-1-[methyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 91496314) has the molecular formula C55H65N17O4 and a molecular weight of 1028.24 g/mol. Its IUPAC name is 1-ethyl-1-[methyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-1-[methyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 91496314
• Molecular Formula: C55H65N17O4
• Molecular Weight: 1028.24 g/mol
• Exact Mass: 1027.54
• IUPAC Name: 1-ethyl-1-[methyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• SMILES: CCN(C(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCNCC4)c3n2)cc1)N(C)C(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
• InChI: InChI=1S/C55H65N17O4/c1-3-70(55(74)61-39-12-8-37(9-13-39)48-62-50(68-31-42-14-15-43(32-68)75-42)46-28-58-71(52(46)64-48)40-18-23-56-24-19-40)66(2)54(73)60-38-10-6-36(7-11-38)49-63-51(69-33-44-16-17-45(34-69)76-44)47-29-59-72(53(47)65-49)41-20-25-67(26-21-41)30-35-5-4-22-57-27-35/h4-13,22,27-29,40-45,56H,3,14-21,23-26,30-34H2,1-2H3,(H,60,73)(H,61,74)
• InChIKey: PDSAWQYTGMGWAL-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 204.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.24
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[methyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The IUPAC name of 1-ethyl-1-[methyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 91496314) is 1-ethyl-1-[methyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

What is the SMILES notation for 1-ethyl-1-[methyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The canonical SMILES for 1-ethyl-1-[methyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is CCN(C(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCNCC4)c3n2)cc1)N(C)C(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1.

What is the InChIKey of 1-ethyl-1-[methyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The InChIKey is PDSAWQYTGMGWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H65N17O4/c1-3-70(55(74)61-39-12-8-37(9-13-39)48-62-50(68-31-42-14-15-43(32-68)75-42)46-28-58-71(52(46)64-48)40-18-23-56-24-19-40)66(2)54(73)60-38-10-6-36(7-11-38)49-63-51(69-33-44-16-17-45(34-69)76-44)47-29-59-72(53(47)65-49)41-20-25-67(26-21-41)30-35-5-4-22-57-27-35/h4-13,22,27-29,40-45,56H,3,14-21,23-26,30-34H2,1-2H3,(H,60,73)(H,61,74).

What are the key properties of 1-ethyl-1-[methyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

1-ethyl-1-[methyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 1028.24 g/mol, XLogP of 7.12, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-1-[methyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 91496314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).